1-(4-bromo-2,5-difluorophenyl)-N-methyl-1-(5-methyloxolan-2-yl)methanamine

C13H16BrF2NO — CID 81331183

IUPAC1-(4-bromo-2,5-difluorophenyl)-N-methyl-1-(5-methyloxolan-2-yl)methanamine
SMILESCNC(c1cc(F)c(Br)cc1F)C1CCC(C)O1
InChIInChI=1S/C13H16BrF2NO/c1-7-3-4-12(18-7)13(17-2)8-5-11(16)9(14)6-10(8)15/h5-7,12-13,17H,3-4H2,1-2H3
InChIKeyXHBHYAMERUCUNX-UHFFFAOYSA-N
MW320.18 g/mol
LogP3.56
Rot. Bonds3

About 1-(4-bromo-2,5-difluorophenyl)-N-methyl-1-(5-methyloxolan-2-yl)methanamine

1-(4-bromo-2,5-difluorophenyl)-N-methyl-1-(5-methyloxolan-2-yl)methanamine (PubChem CID 81331183) has the molecular formula C13H16BrF2NO and a molecular weight of 320.18 g/mol. Its IUPAC name is 1-(4-bromo-2,5-difluorophenyl)-N-methyl-1-(5-methyloxolan-2-yl)methanamine.

Molecular Properties

Compound Name1-(4-bromo-2,5-difluorophenyl)-N-methyl-1-(5-methyloxolan-2-yl)methanamine
PubChem CID81331183
Molecular FormulaC13H16BrF2NO
Molecular Weight320.18 g/mol
Exact Mass319.04
IUPAC Name1-(4-bromo-2,5-difluorophenyl)-N-methyl-1-(5-methyloxolan-2-yl)methanamine
SMILESCNC(c1cc(F)c(Br)cc1F)C1CCC(C)O1
InChIInChI=1S/C13H16BrF2NO/c1-7-3-4-12(18-7)13(17-2)8-5-11(16)9(14)6-10(8)15/h5-7,12-13,17H,3-4H2,1-2H3
InChIKeyXHBHYAMERUCUNX-UHFFFAOYSA-N
XLogP3.56
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.18
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[(4-bromo-2,5-difluorophenyl)-chloromethyl]-5-methyloxolane
CID 81327614
1-(3-bromo-5-chloro-2-methoxyphenyl)-N-methyl-1-(5-methyloxolan-2-yl)methanamine
CID 81329814
1-(4-bromophenyl)-N-methyl-1-(5-methyloxolan-2-yl)methanamine
CID 81330124
1-(4-bromo-2,5-difluorophenyl)-1-(2,2-dimethylcyclopentyl)-N-methylmethanamine
CID 107177838
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-methyl-1-(5-methyloxolan-2-yl)methanamine
CID 104541691
[(2-fluoro-4-methoxyphenyl)-(5-methyloxolan-2-yl)methyl]hydrazine
CID 103397793
1-(2,3-dimethylphenyl)-N-methyl-1-(5-methyloxolan-2-yl)methanamine
CID 115850284
2-[bromo-(3-bromo-4-fluorophenyl)methyl]-5-methyloxolane
CID 81326767
N-methyl-1-(oxolan-2-yl)-1-(2,4,5-trifluorophenyl)methanamine
CID 103302330
1-(4-bromo-2,5-difluorophenyl)-2-cyclopropyl-N-methylpropan-1-amine
CID 83154592
2-[[(4-bromo-2,5-difluorophenyl)-cyclopropylmethyl]amino]ethanol
CID 138026647
N-methyl-1-(5-methyloxolan-2-yl)-1-(5-methylthiophen-3-yl)methanamine
CID 104991165

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,5-difluorophenyl)-N-methyl-1-(5-methyloxolan-2-yl)methanamine?
The IUPAC name of 1-(4-bromo-2,5-difluorophenyl)-N-methyl-1-(5-methyloxolan-2-yl)methanamine (CID 81331183) is 1-(4-bromo-2,5-difluorophenyl)-N-methyl-1-(5-methyloxolan-2-yl)methanamine.
What is the SMILES notation for 1-(4-bromo-2,5-difluorophenyl)-N-methyl-1-(5-methyloxolan-2-yl)methanamine?
The canonical SMILES for 1-(4-bromo-2,5-difluorophenyl)-N-methyl-1-(5-methyloxolan-2-yl)methanamine is CNC(c1cc(F)c(Br)cc1F)C1CCC(C)O1.
What is the InChIKey of 1-(4-bromo-2,5-difluorophenyl)-N-methyl-1-(5-methyloxolan-2-yl)methanamine?
The InChIKey is XHBHYAMERUCUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF2NO/c1-7-3-4-12(18-7)13(17-2)8-5-11(16)9(14)6-10(8)15/h5-7,12-13,17H,3-4H2,1-2H3.
What are the key properties of 1-(4-bromo-2,5-difluorophenyl)-N-methyl-1-(5-methyloxolan-2-yl)methanamine?
1-(4-bromo-2,5-difluorophenyl)-N-methyl-1-(5-methyloxolan-2-yl)methanamine has a molecular weight of 320.18 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,5-difluorophenyl)-N-methyl-1-(5-methyloxolan-2-yl)methanamine is sourced from PubChem (CID 81331183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).